1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea

C24H27FN8O2 — CID 59239100

IUPAC1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(c2ncc(F)cn2)C3)cc1
InChIInChI=1S/C24H27FN8O2/c1-3-26-24(34)29-18-6-4-16(5-7-18)21-30-20-13-32(23-27-10-17(25)11-28-23)12-19(20)22(31-21)33-8-9-35-14-15(33)2/h4-7,10-11,15H,3,8-9,12-14H2,1-2H3,(H2,26,29,34)/t15-/m0/s1
InChIKeyJFQNPCWSALNASE-HNNXBMFYSA-N
MW478.53 g/mol
LogP2.96
Rot. Bonds5

About 1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 59239100) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID59239100
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC Name1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(c2ncc(F)cn2)C3)cc1
InChIInChI=1S/C24H27FN8O2/c1-3-26-24(34)29-18-6-4-16(5-7-18)21-30-20-13-32(23-27-10-17(25)11-28-23)12-19(20)22(31-21)33-8-9-35-14-15(33)2/h4-7,10-11,15H,3,8-9,12-14H2,1-2H3,(H2,26,29,34)/t15-/m0/s1
InChIKeyJFQNPCWSALNASE-HNNXBMFYSA-N
XLogP2.96
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 59239100) is 1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(c2ncc(F)cn2)C3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is JFQNPCWSALNASE-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-3-26-24(34)29-18-6-4-16(5-7-18)21-30-20-13-32(23-27-10-17(25)11-28-23)12-19(20)22(31-21)33-8-9-35-14-15(33)2/h4-7,10-11,15H,3,8-9,12-14H2,1-2H3,(H2,26,29,34)/t15-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 478.53 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[6-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 59239100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).